2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid

C21H25NO11 — CID 124724371

IUPAC2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-21(17)32-15-8-6-5-7-14(15)20(27)28/h5-8,16-19,21H,9H2,1-4H3,(H,22,23)(H,27,28)/t16-,17+,18-,19-,21-/m1/s1
InChIKeyYWHNVIHLNZLULL-TWHPPBISSA-N
MW467.43 g/mol
LogP0.42
Rot. Bonds8

About 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid

2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 124724371) has the molecular formula C21H25NO11 and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID124724371
Molecular FormulaC21H25NO11
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-21(17)32-15-8-6-5-7-14(15)20(27)28/h5-8,16-19,21H,9H2,1-4H3,(H,22,23)(H,27,28)/t16-,17+,18-,19-,21-/m1/s1
InChIKeyYWHNVIHLNZLULL-TWHPPBISSA-N
XLogP0.42
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
CID 51722381
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate
CID 98299110
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid (CID 124724371) is 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid is CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is YWHNVIHLNZLULL-TWHPPBISSA-N. The full InChI is InChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-21(17)32-15-8-6-5-7-14(15)20(27)28/h5-8,16-19,21H,9H2,1-4H3,(H,22,23)(H,27,28)/t16-,17+,18-,19-,21-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid?
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 467.43 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 124724371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).